5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 550386
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-14-17(12-22)19(26)23-13-18(14)20(27)24-10-8-21(9-11-24,15(2)25)16-6-4-3-5-7-16/h3-7,13H,8-11H2,1-2H3,(H,23,26)
• InChIKey: CCSOSKWAHSRFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.00539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2282834
• LogD (pH = 7.4): 0.8066058
• Log P: 1.2400997
• 摩尔折射率: 101.5247 cm^3
• 极化性: 38.35146 Å^3
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.74
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3